REMARK Name = BDB048455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.792 0.033 -3.051 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.771 0.919 -2.630 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.538 0.404 -2.435 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.565 1.312 -2.078 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.316 2.665 -1.859 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.031 3.158 -2.006 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.774 -0.992 -2.603 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.243 -1.853 -3.052 0.00 0.00 -0.016 A ATOM 9 C LIG 1 -0.996 2.298 -2.391 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.520 -1.317 -3.275 0.00 0.00 +0.031 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -3.131 0.495 -3.244 0.00 0.00 -0.216 N ATOM 12 H LIG 1 -3.280 1.456 -3.540 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 -4.370 -0.064 -2.244 0.00 0.00 +0.072 S ATOM 14 O LIG 1 -5.430 0.916 -2.367 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -4.619 -1.461 -2.526 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 -2.652 0.304 1.979 0.00 0.00 +0.121 A ATOM 17 C LIG 1 -2.524 -0.892 1.262 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -3.057 -1.017 -0.023 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -3.697 0.077 -0.606 0.00 0.00 +0.109 A ATOM 20 C LIG 1 -3.844 1.275 0.105 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -3.310 1.389 1.396 0.00 0.00 +0.047 A BRANCH 16 22 ATOM 22 O LIG 1 -2.062 0.299 3.212 0.00 0.00 -0.492 OA BRANCH 22 24 ATOM 23 C LIG 1 -1.581 2.433 4.250 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -2.524 1.243 4.178 0.00 0.00 +0.225 C ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 13 19 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 7 25 ATOM 25 N LIG 1 2.090 -1.499 -2.377 0.00 0.00 -0.215 N ATOM 26 H LIG 1 2.736 -1.611 -3.160 0.00 0.00 +0.174 HD BRANCH 25 27 ATOM 27 S LIG 1 2.498 -2.282 -0.951 0.00 0.00 +0.072 S ATOM 28 O LIG 1 1.438 -3.189 -0.578 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 3.850 -2.772 -1.154 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 2.570 -0.978 0.250 0.00 0.00 +0.109 A ATOM 31 C LIG 1 1.411 -0.609 0.936 0.00 0.00 +0.032 A ATOM 32 C LIG 1 1.474 0.417 1.882 0.00 0.00 +0.047 A ATOM 33 C LIG 1 2.685 1.067 2.163 0.00 0.00 +0.121 A ATOM 34 C LIG 1 3.845 0.667 1.493 0.00 0.00 +0.047 A ATOM 35 C LIG 1 3.792 -0.357 0.539 0.00 0.00 +0.032 A BRANCH 33 36 ATOM 36 O LIG 1 2.590 2.050 3.111 0.00 0.00 -0.492 OA BRANCH 36 37 ATOM 37 C LIG 1 3.744 2.822 3.430 0.00 0.00 +0.225 C ATOM 38 C LIG 1 4.555 2.162 4.530 0.00 0.00 +0.048 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 39 ATOM 39 C LIG 1 -0.035 -3.331 -3.320 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 C LIG 1 -0.719 -4.262 -2.326 0.00 0.00 +0.135 C ATOM 41 O LIG 1 -1.718 -3.938 -1.672 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 -0.151 -5.661 -2.234 0.00 0.00 +0.086 C ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 12